N-[2-cyclopropyl-4-[(1S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-amine

C23H30F3N5Sn — CID 168889642

IUPACN-[2-cyclopropyl-4-[(1S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-amine
SMILESCN1C[C@@H]2CC1CN2c1ccc(Nc2ncc(C(F)(F)F)c([Sn](C)(C)C)n2)c(C2CC2)c1
InChIInChI=1S/C20H21F3N5.3CH3.Sn/c1-27-10-16-6-15(27)11-28(16)14-4-5-18(17(7-14)12-2-3-12)26-19-24-8-13(9-25-19)20(21,22)23;;;;/h4-5,7-8,12,15-16H,2-3,6,10-11H2,1H3,(H,24,25,26);3*1H3;/t15?,16-;;;;/m0..../s1
InChIKeyMBYLAOMIEZVBNU-DKZTWXAGSA-N
MW552.23 g/mol
LogP4.55
Rot. Bonds5

About N-[2-cyclopropyl-4-[(1S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-amine

N-[2-cyclopropyl-4-[(1S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-amine (PubChem CID 168889642) has the molecular formula C23H30F3N5Sn and a molecular weight of 552.23 g/mol. Its IUPAC name is N-[2-cyclopropyl-4-[(1S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-amine.

Molecular Properties

Compound NameN-[2-cyclopropyl-4-[(1S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-amine
PubChem CID168889642
Molecular FormulaC23H30F3N5Sn
Molecular Weight552.23 g/mol
Exact Mass553.15
IUPAC NameN-[2-cyclopropyl-4-[(1S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-amine
SMILESCN1C[C@@H]2CC1CN2c1ccc(Nc2ncc(C(F)(F)F)c([Sn](C)(C)C)n2)c(C2CC2)c1
InChIInChI=1S/C20H21F3N5.3CH3.Sn/c1-27-10-16-6-15(27)11-28(16)14-4-5-18(17(7-14)12-2-3-12)26-19-24-8-13(9-25-19)20(21,22)23;;;;/h4-5,7-8,12,15-16H,2-3,6,10-11H2,1H3,(H,24,25,26);3*1H3;/t15?,16-;;;;/m0..../s1
InChIKeyMBYLAOMIEZVBNU-DKZTWXAGSA-N
XLogP4.55
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.23
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[2-cyclopropyl-4-[(1S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-amine with MolForge

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Related Compounds

(1S,4S)-5-[3-cyclopropyl-4-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
CID 174049954
(1R,4R)-5-[3-cyclopropyl-4-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
CID 174144405
(1S,5R)-3-[3-cyclopropyl-4-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
CID 174050159
4-[3-[[2-[2-cyclopropyl-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
CID 155269841
tert-butyl (1S,5R)-3-[3-cyclopropyl-4-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 168888758
1-[4-[3-cyclopropyl-4-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]phenyl]-2-methylpiperazin-1-yl]-2,2,2-trifluoroethanone
CID 174051739
4-cyclopropyl-7-[2-[2-ethyl-4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
CID 168889088
1-[5-cyclopropyl-6-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]-1,3-dihydroisoindol-2-yl]-2,2,2-trifluoroethanone
CID 168888526
7-[2-[2-cyclopropyl-4-[5-(2-methoxyethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
CID 170569985
2-[5-[3-cyclopropyl-4-[[4-(3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol
CID 170569832
4-chloro-N-[2-cyclopropyl-4-[(3R)-3-ethyl-4-methylpiperazin-1-yl]phenyl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 170569837
4-[3-[[2-[2-cyclopropyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]-5-(difluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
CID 155269739

Frequently Asked Questions

What is the IUPAC name of N-[2-cyclopropyl-4-[(1S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-amine?
The IUPAC name of N-[2-cyclopropyl-4-[(1S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-amine (CID 168889642) is N-[2-cyclopropyl-4-[(1S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-amine.
What is the SMILES notation for N-[2-cyclopropyl-4-[(1S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-amine?
The canonical SMILES for N-[2-cyclopropyl-4-[(1S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-amine is CN1C[C@@H]2CC1CN2c1ccc(Nc2ncc(C(F)(F)F)c([Sn](C)(C)C)n2)c(C2CC2)c1.
What is the InChIKey of N-[2-cyclopropyl-4-[(1S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-amine?
The InChIKey is MBYLAOMIEZVBNU-DKZTWXAGSA-N. The full InChI is InChI=1S/C20H21F3N5.3CH3.Sn/c1-27-10-16-6-15(27)11-28(16)14-4-5-18(17(7-14)12-2-3-12)26-19-24-8-13(9-25-19)20(21,22)23;;;;/h4-5,7-8,12,15-16H,2-3,6,10-11H2,1H3,(H,24,25,26);3*1H3;/t15?,16-;;;;/m0..../s1.
What are the key properties of N-[2-cyclopropyl-4-[(1S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-amine?
N-[2-cyclopropyl-4-[(1S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-amine has a molecular weight of 552.23 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-cyclopropyl-4-[(1S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-amine is sourced from PubChem (CID 168889642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).